ACCESSION: MSBNK-BAFG-CSL23110961
RECORD_TITLE: (1,2-Diphenylpropyl)-trimethyl-ammonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: (1,2-Diphenylpropyl)-trimethyl-ammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₈H₂₄N⁺
CH$EXACT_MASS: 254.1903
CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C
CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1
CH$LINK: CAS NA
CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.228 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014l-9300000000-7d8415fccfb174a98392
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0285 2.6 115
  65.0429 22.5 999
  77.041 1.8 79
  89.0395 5.6 248
  91.0546 18.2 808
  115.0538 11.2 497
  118.0654 1.3 57
  150.0462 1.7 75
  151.0543 1.9 84
  152.0612 1.8 79
  163.0534 2 88
  176.0627 2.2 97
//